(2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid

C23H22F3N5O4S — CID 134306490

IUPAC(2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O4S/c1-14-5-2-3-6-15(14)21-16(23(24,25)26)9-10-18(28-21)30-36(34,35)20-8-4-7-19(29-20)31-12-11-27-17(13-31)22(32)33/h2-10,17,27H,11-13H2,1H3,(H,28,30)(H,32,33)/t17-/m0/s1
InChIKeyIENHRKCWMCKROZ-KRWDZBQOSA-N
MW521.52 g/mol
LogP3.13
Rot. Bonds6

About (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid

(2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid (PubChem CID 134306490) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid
PubChem CID134306490
Molecular FormulaC23H22F3N5O4S
Molecular Weight521.52 g/mol
Exact Mass521.13
IUPAC Name(2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O4S/c1-14-5-2-3-6-15(14)21-16(23(24,25)26)9-10-18(28-21)30-36(34,35)20-8-4-7-19(29-20)31-12-11-27-17(13-31)22(32)33/h2-10,17,27H,11-13H2,1H3,(H,28,30)(H,32,33)/t17-/m0/s1
InChIKeyIENHRKCWMCKROZ-KRWDZBQOSA-N
XLogP3.13
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid (CID 134306490) is (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid?
The InChIKey is IENHRKCWMCKROZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F3N5O4S/c1-14-5-2-3-6-15(14)21-16(23(24,25)26)9-10-18(28-21)30-36(34,35)20-8-4-7-19(29-20)31-12-11-27-17(13-31)22(32)33/h2-10,17,27H,11-13H2,1H3,(H,28,30)(H,32,33)/t17-/m0/s1.
What are the key properties of (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid?
(2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid has a molecular weight of 521.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 134306490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).